# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_2105759 _cell_angle_alpha 95.219 _cell_angle_beta 106.752 _cell_angle_gamma 96.980 _cell_length_a 8.7982 _cell_length_b 11.8876 _cell_length_c 12.6446 _exptl_crystal_F_000 850.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file bi5030IIIsup4.hkl _cod_data_source_block III #BEGIN Tags that were not found in dictionaries: _shelx_title ' III in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 302.02 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 1 0 0 2697.40 2798.71 31.48 o 2 0 0 540.00 579.82 26.94 o 3 0 0 46488.99 45726.89 400.07 o 4 0 0 1760.72 2048.35 72.21 o 5 0 0 1566.73 1629.47 81.29 o 6 0 0 26532.37 26800.71 340.27 o 7 0 0 3702.54 3669.00 154.67 o 8 0 0 1746.00 1787.52 190.61 o 9 0 0 4841.98 5038.00 253.21 o 10 0 0 572.19 658.78 127.99 o -10 1 0 4211.73 4355.21 355.25 o -9 1 0 110.77 122.87 79.13 o -8 1 0 4.50 40.36 54.50 o -7 1 0 17388.28 17181.13 279.47 o -6 1 0 1.44 37.52 36.93 o -5 1 0 2078.31 2260.69 91.77 o -4 1 0 31178.98 31348.38 325.16 o -3 1 0 7281.05 8199.46 114.36 o -2 1 0 35.03 35.01 16.14 o -1 1 0 71050.55 72514.59 442.15 o 1 1 0 208.63 265.46 13.79 o 2 1 0 43254.54 44330.78 367.45 o 3 1 0 265.50 372.26 40.29 o 4 1 0 2657.86 2598.11 97.46 o 5 1 0 42433.84 43103.54 491.16 o 6 1 0 5203.66 5166.21 185.62 o 7 1 0 3413.87 3762.46 169.50 o 8 1 0 4454.11 4288.61 185.37 o 9 1 0 39.92 15.00 74.70 o -10 2 0 2.34 35.50 117.50 o -9 2 0 1673.24 1781.65 136.42 o -8 2 0 7946.11 8536.41 248.79 o -7 2 0 89.14 42.78 41.45 o -6 2 0 70.04 104.81 37.88 o -5 2 0 16618.96 16671.12 213.70 o -4 2 0 499.72 363.38 37.40 o -3 2 0 14676.81 14264.21 167.78 o -2 2 0 18838.61 17833.37 166.84 o -1 2 0 230.62 305.56 15.64 o 0 2 0 8351.64 8064.76 74.39 o 1 2 0 22855.12 21573.09 179.30 o 2 2 0 3780.65 3706.66 71.93 o 3 2 0 22202.85 21073.63 249.75 o 4 2 0 14496.11 14304.58 217.30 o 5 2 0 1754.33 1720.08 94.92 o 6 2 0 11541.47 11606.83 313.28 o 7 2 0 7347.16 7165.27 223.32 o 8 2 0 24.65 55.18 58.67 o 9 2 0 6337.56 6611.87 257.21 o -10 3 0 2269.66 2084.68 279.04 o -9 3 0 4574.23 4867.91 199.19 o -8 3 0 1709.21 1813.00 135.75 o -7 3 0 3156.15 3378.86 131.51 o -6 3 0 21322.19 21367.49 277.73 o -5 3 0 3207.60 3363.75 107.88 o -4 3 0 23769.10 23449.04 291.46 o -3 3 0 1087.83 975.63 75.97 o -2 3 0 7415.09 7468.62 99.12 o -1 3 0 22479.58 22220.35 190.05 o 0 3 0 29084.17 29428.65 244.27 o 1 3 0 6010.25 5898.56 86.65 o 2 3 0 35418.03 34615.23 315.45 o 3 3 0 788.40 761.81 47.28 o 4 3 0 77.92 45.76 31.69 o 5 3 0 24666.08 24972.34 350.06 o 6 3 0 1859.88 2018.61 113.50 o 7 3 0 5.66 -7.43 51.77 o 8 3 0 9983.76 10397.64 279.06 o 9 3 0 74.62 170.23 82.68 o -10 4 0 2165.49 2115.78 315.37 o -9 4 0 725.04 636.25 113.91 o -8 4 0 9641.25 9542.49 253.01 o -7 4 0 3134.27 3325.44 128.95 o -6 4 0 727.56 778.78 64.36 o -5 4 0 17686.65 18012.58 268.56 o -4 4 0 4632.86 4479.45 102.02 o -3 4 0 53.66 145.50 30.81 o -2 4 0 11119.64 10075.43 131.21 o -1 4 0 12330.40 12052.10 130.56 o 0 4 0 1427.39 1721.99 70.45 o 1 4 0 18137.66 16995.28 193.32 o 2 4 0 384.93 464.96 44.20 o 3 4 0 685.28 819.95 51.87 o 4 4 0 27710.78 26998.68 332.67 o 5 4 0 1551.07 1770.45 129.27 o 6 4 0 13.79 23.37 48.01 o 7 4 0 14339.33 14618.31 320.55 o 8 4 0 123.76 63.54 68.41 o 9 4 0 994.85 833.96 124.31 o -9 5 0 9443.26 9431.23 326.81 o -8 5 0 1378.06 1103.45 120.49 o -7 5 0 510.09 507.52 69.52 o -6 5 0 13592.61 13729.59 238.76 o -5 5 0 221.63 237.09 49.67 o -4 5 0 150.20 126.45 31.72 o -3 5 0 29875.49 29578.46 312.20 o -2 5 0 5038.06 5867.53 103.06 o -1 5 0 231.29 152.71 24.02 o 0 5 0 36391.54 35833.20 335.49 o 1 5 0 52.52 82.72 25.58 o 2 5 0 4117.72 4379.34 109.34 o 3 5 0 27907.94 27654.79 322.93 o 4 5 0 180.86 83.73 37.26 o 5 5 0 3696.75 3684.10 146.37 o 6 5 0 7874.92 7889.69 229.53 o 7 5 0 1245.81 1347.49 129.17 o 8 5 0 3287.04 3466.67 198.00 o -9 6 0 108.76 83.12 88.65 o -8 6 0 19.45 31.96 69.32 o -7 6 0 13291.89 13465.86 312.37 o -6 6 0 1295.33 1518.49 114.33 o -5 6 0 133.26 155.64 43.14 o -4 6 0 42752.23 42751.25 493.39 o -3 6 0 6934.52 7041.21 125.89 o -2 6 0 4285.48 4169.90 97.74 o -1 6 0 42208.90 43218.48 402.71 o 0 6 0 9472.00 9459.33 146.48 o 1 6 0 9539.73 9695.84 143.75 o 2 6 0 24630.49 24473.77 301.06 o 3 6 0 7658.62 7999.63 170.06 o 4 6 0 9862.50 9834.94 209.25 o 5 6 0 4490.58 4841.11 163.88 o 6 6 0 616.89 742.60 88.34 o 7 6 0 6034.38 6105.77 292.79 o 8 6 0 3168.08 2766.05 192.96 o -9 7 0 79.20 145.67 93.73 o -8 7 0 10313.89 10304.82 293.11 o -7 7 0 711.10 782.44 101.39 o -6 7 0 1700.88 1866.73 106.80 o -5 7 0 18504.34 18641.40 245.49 o -4 7 0 455.17 519.91 50.19 o -3 7 0 4139.78 3816.02 112.28 o -2 7 0 14844.22 14959.94 204.56 o -1 7 0 1042.78 1078.53 58.88 o 0 7 0 10484.61 9935.21 165.13 o 1 7 0 15652.24 15868.69 200.83 o 2 7 0 4870.72 5025.67 151.31 o 3 7 0 8997.83 9138.14 200.83 o 4 7 0 3696.90 4209.58 154.09 o 5 7 0 1309.47 1365.27 112.77 o 6 7 0 6807.25 6994.26 253.80 o 7 7 0 3215.62 3461.14 223.61 o -9 8 0 3191.07 3436.83 225.89 o -8 8 0 590.54 750.62 142.59 o -7 8 0 6864.05 6771.45 275.17 o -6 8 0 4031.63 3763.98 189.48 o -5 8 0 274.51 128.43 60.73 o -4 8 0 7465.91 7271.37 181.15 o -3 8 0 4644.02 4677.17 119.38 o -2 8 0 1182.94 1236.37 65.76 o -1 8 0 24920.83 24500.38 295.02 o 0 8 0 736.95 791.14 59.21 o 1 8 0 792.67 776.31 51.88 o 2 8 0 8439.94 8428.06 180.78 o 3 8 0 761.29 828.42 74.12 o 4 8 0 8.35 25.56 57.30 o 5 8 0 13442.27 13441.44 337.22 o 6 8 0 215.68 164.73 94.11 o 7 8 0 70.06 39.64 101.55 o -8 9 0 11629.94 11613.24 387.40 o -7 9 0 413.10 272.11 96.02 o -6 9 0 3143.01 2773.70 174.37 o -5 9 0 17062.29 16491.60 376.13 o -4 9 0 1076.79 1198.90 86.70 o -3 9 0 139.94 119.75 44.97 o -2 9 0 29428.53 29407.55 379.17 o -1 9 0 112.57 88.21 37.00 o 0 9 0 447.42 396.37 53.40 o 1 9 0 15438.50 15565.64 236.42 o 2 9 0 20.09 19.07 40.91 o 3 9 0 49.84 -20.01 48.03 o 4 9 0 18094.89 19144.62 391.40 o 5 9 0 2218.23 2415.84 168.63 o 6 9 0 578.23 519.13 132.44 o -8 10 0 602.65 713.82 178.24 o -7 10 0 792.72 658.39 141.48 o -6 10 0 13101.53 13090.05 397.11 o -5 10 0 1028.05 939.04 110.39 o -4 10 0 55.70 40.48 56.55 o -3 10 0 18304.37 17569.76 272.65 o -2 10 0 647.94 685.43 65.82 o -1 10 0 495.31 496.57 60.55 o 0 10 0 17026.27 17003.53 271.28 o 1 10 0 39.40 -11.30 42.07 o 2 10 0 406.27 401.32 67.46 o 3 10 0 14422.78 14330.00 368.49 o 4 10 0 1803.82 2197.86 176.00 o 5 10 0 2091.15 2195.74 195.40 o 6 10 0 5975.78 6113.37 355.50 o -7 11 0 8129.67 7492.82 398.50 o -6 11 0 147.31 157.38 80.80 o -5 11 0 1212.66 1513.61 139.87 o -4 11 0 5481.48 5299.64 250.43 o -3 11 0 591.07 548.54 85.06 o -2 11 0 512.37 511.53 70.65 o -1 11 0 17649.21 17692.37 280.25 o 0 11 0 523.76 541.91 72.97 o 1 11 0 3875.05 3918.14 153.88 o 2 11 0 5688.52 5477.07 198.30 o 3 11 0 1299.00 1281.79 189.52 o 4 11 0 5408.03 5660.06 240.88 o 5 11 0 3834.25 3706.10 299.40 o -6 12 0 3477.97 2825.87 203.86 o -5 12 0 2564.20 2621.72 192.03 o -4 12 0 1231.45 1345.15 146.30 o -3 12 0 6226.67 6091.47 256.97 o -2 12 0 6563.17 6733.12 283.89 o -1 12 0 1621.09 1813.83 123.46 o 0 12 0 10671.42 9923.43 311.91 o 1 12 0 1116.90 1045.30 96.77 o 2 12 0 77.91 99.62 66.90 o 3 12 0 6985.37 6748.76 289.92 o 4 12 0 2058.43 2036.26 182.88 o -5 13 0 711.11 673.48 127.48 o -4 13 0 9582.22 9395.81 322.76 o -3 13 0 2034.22 2391.12 161.40 o -2 13 0 711.10 684.76 113.47 o -1 13 0 9978.48 9405.83 301.12 o 0 13 0 316.90 322.62 92.07 o 1 13 0 118.15 177.92 80.10 o 2 13 0 9060.15 8819.60 314.58 o -3 14 0 24.79 86.66 103.36 o -2 14 0 5537.39 5760.03 323.43 o -1 14 0 0.26 50.32 103.24 o 0 14 0 941.95 851.92 144.47 o 0 -14 1 144.12 12.76 92.89 o 1 -14 1 6372.03 6139.62 353.32 o 2 -14 1 540.20 567.15 129.51 o 3 -14 1 452.76 527.29 126.82 o -2 -13 1 178.98 101.76 78.13 o -1 -13 1 22.65 64.12 74.28 o 0 -13 1 12299.61 12419.50 493.63 o 1 -13 1 259.90 203.34 88.90 o 2 -13 1 23.88 -58.01 81.65 o 3 -13 1 14639.63 14283.93 378.11 o 4 -13 1 38.38 52.45 89.66 o 5 -13 1 1263.44 1171.44 150.94 o -4 -12 1 11086.62 11504.25 349.04 o -3 -12 1 121.71 -71.79 71.79 o -2 -12 1 105.57 157.48 72.91 o -1 -12 1 17026.08 17326.16 357.51 o 0 -12 1 688.36 560.36 82.87 o 1 -12 1 1495.24 1424.90 112.56 o 2 -12 1 17338.61 17217.80 360.08 o 3 -12 1 771.99 713.19 105.62 o 4 -12 1 1522.36 1275.48 130.57 o 5 -12 1 6968.54 7463.62 398.96 o 6 -12 1 2099.41 2299.33 205.91 o -5 -11 1 6189.90 6198.35 288.68 o -4 -11 1 288.78 132.92 85.45 o -3 -11 1 1640.74 1412.36 130.81 o -2 -11 1 7856.24 7919.56 229.81 o -1 -11 1 1120.25 1226.14 88.03 o 0 -11 1 8652.41 8808.25 203.21 o 1 -11 1 12373.36 12022.90 224.74 o 2 -11 1 1264.57 1281.75 106.70 o 3 -11 1 3810.52 4041.61 179.61 o 4 -11 1 6019.98 6053.98 238.94 o 5 -11 1 1320.19 1318.62 227.46 o 6 -11 1 5874.55 6230.33 316.63 o 7 -11 1 2449.39 2098.97 243.40 o -6 -10 1 6788.03 7084.22 425.94 o -5 -10 1 1970.42 1651.79 171.48 o -4 -10 1 5597.12 6029.54 422.13 o -3 -10 1 4091.00 4080.66 164.41 o -2 -10 1 667.01 639.78 71.16 o -1 -10 1 11479.16 11390.97 210.31 o 0 -10 1 3289.29 3505.57 138.29 o 1 -10 1 3261.97 3306.19 119.27 o 2 -10 1 9599.05 9830.75 186.16 o 3 -10 1 3675.61 3714.29 162.98 o 4 -10 1 534.81 723.93 91.78 o 5 -10 1 14605.43 14691.78 371.28 o 6 -10 1 2137.78 2032.22 156.65 o 7 -10 1 171.46 109.02 110.49 o 8 -10 1 7337.04 7311.51 368.17 o -7 -9 1 4268.55 4461.04 331.87 o -6 -9 1 2469.29 2695.52 202.36 o -5 -9 1 8427.80 8464.76 319.31 o -4 -9 1 2215.03 2379.90 145.11 o -3 -9 1 2389.48 2602.15 123.83 o -2 -9 1 7192.98 7446.42 179.59 o -1 -9 1 4628.48 4437.88 141.49 o 0 -9 1 3794.87 4097.90 210.38 o 1 -9 1 20163.37 20440.61 264.66 o 2 -9 1 543.96 550.17 51.99 o 3 -9 1 72.67 57.55 46.52 o 4 -9 1 23294.33 23229.12 379.22 o 5 -9 1 26.81 14.14 62.64 o 6 -9 1 444.70 563.53 99.68 o 7 -9 1 14128.48 13966.67 431.83 o 8 -9 1 6.29 148.10 110.49 o -7 -8 1 158.69 87.69 108.07 o -6 -8 1 5759.86 6311.73 291.24 o -5 -8 1 1240.79 1479.96 132.44 o -4 -8 1 16.97 37.53 53.47 o -3 -8 1 13782.87 14235.75 273.03 o -2 -8 1 105.83 135.91 37.71 o -1 -8 1 346.25 385.18 46.53 o 0 -8 1 19695.76 19887.16 252.97 o 1 -8 1 327.23 288.37 42.08 o 2 -8 1 229.14 283.80 36.66 o 3 -8 1 14520.17 14667.76 248.65 o 4 -8 1 428.08 464.18 72.42 o 5 -8 1 732.65 792.68 89.03 o 6 -8 1 10827.55 11001.18 306.81 o 7 -8 1 515.03 440.63 109.35 o 8 -8 1 3144.49 3201.89 199.01 o -8 -7 1 665.41 276.38 146.32 o -7 -7 1 6103.17 6062.69 286.68 o -6 -7 1 21.48 -48.86 58.06 o -5 -7 1 504.43 585.87 76.32 o -4 -7 1 15628.17 15445.54 266.98 o -3 -7 1 1267.67 1215.49 70.07 o -2 -7 1 42.16 18.39 35.22 o -1 -7 1 12734.43 12281.53 174.85 o 0 -7 1 425.14 398.62 41.79 o 1 -7 1 4503.95 4324.19 125.42 o 2 -7 1 16066.38 16235.98 237.65 o 3 -7 1 5185.39 5120.98 139.66 o 4 -7 1 6415.24 6527.80 155.70 o 5 -7 1 7980.39 7763.31 199.39 o 6 -7 1 1444.64 1436.14 105.97 o 7 -7 1 10117.68 9703.95 345.55 o 8 -7 1 2744.82 2922.39 236.30 o 9 -7 1 587.88 582.78 119.58 o -8 -6 1 6425.53 6915.54 404.32 o -7 -6 1 15.96 -25.15 67.71 o -6 -6 1 1754.45 1550.25 123.43 o -5 -6 1 15713.49 15990.60 275.55 o -4 -6 1 9458.11 9349.17 243.12 o -3 -6 1 8693.42 8627.10 177.39 o -2 -6 1 11994.58 11633.98 213.36 o -1 -6 1 3036.05 2883.02 81.48 o 0 -6 1 12134.63 12504.19 161.69 o 1 -6 1 17122.15 16943.04 207.56 o 2 -6 1 10124.20 10119.75 168.63 o 3 -6 1 20726.52 20577.13 315.72 o 4 -6 1 7822.27 7871.22 163.31 o 5 -6 1 2505.48 2665.20 124.27 o 6 -6 1 13169.65 13666.09 337.53 o 7 -6 1 2378.89 2443.98 158.33 o 8 -6 1 2411.18 2359.98 154.71 o 9 -6 1 7465.39 7554.04 316.44 o -9 -5 1 5423.16 6013.96 285.50 o -8 -5 1 374.50 330.92 97.20 o -7 -5 1 3065.78 3011.44 158.97 o -6 -5 1 3878.07 4104.43 154.71 o -5 -5 1 3726.14 3864.43 140.26 o -4 -5 1 16366.29 16829.19 256.40 o -3 -5 1 7923.45 7970.52 145.86 o -2 -5 1 214.97 126.34 32.43 o -1 -5 1 43228.43 45675.78 395.72 o 0 -5 1 2758.92 2888.47 70.07 o 1 -5 1 20749.91 20459.34 202.04 o 2 -5 1 19635.17 19621.21 258.92 o 3 -5 1 2321.14 2127.97 65.39 o 4 -5 1 105.63 77.74 32.47 o 5 -5 1 2891.76 2860.60 118.62 o 6 -5 1 605.56 509.85 60.40 o 7 -5 1 365.25 154.33 61.74 o 8 -5 1 12029.47 11553.81 297.53 o 9 -5 1 1097.91 1224.94 136.42 o -9 -4 1 1098.94 1338.43 144.40 o -8 -4 1 7839.17 7892.92 279.23 o -7 -4 1 478.92 494.47 76.42 o -6 -4 1 786.73 871.99 79.90 o -5 -4 1 28203.92 28402.25 365.75 o -4 -4 1 11629.09 11697.23 180.52 o -3 -4 1 1794.21 1863.61 68.81 o -2 -4 1 16500.41 16020.00 182.92 o -1 -4 1 210.24 198.72 28.94 o 0 -4 1 207.54 194.31 19.97 o 1 -4 1 41513.70 40162.70 339.39 o 2 -4 1 397.75 476.74 37.26 o 3 -4 1 960.70 1010.69 51.02 o 4 -4 1 22182.00 22079.93 287.78 o 5 -4 1 1147.25 1265.55 84.33 o 6 -4 1 301.49 245.31 44.14 o 7 -4 1 19125.60 19063.68 324.35 o 8 -4 1 304.74 308.61 79.39 o 9 -4 1 1037.87 864.73 117.70 o -9 -3 1 8049.88 8198.89 350.25 o -8 -3 1 327.73 221.60 69.68 o -7 -3 1 701.18 489.73 74.12 o -6 -3 1 24612.53 25020.72 371.85 o -5 -3 1 334.97 320.98 51.35 o -4 -3 1 1474.27 1469.18 87.92 o -3 -3 1 43406.94 42250.82 397.93 o -2 -3 1 1159.45 1215.80 45.55 o -1 -3 1 3316.44 3677.00 68.88 o 0 -3 1 68447.50 69605.94 481.01 o 1 -3 1 1923.84 1871.57 57.90 o 2 -3 1 412.13 537.01 30.08 o 3 -3 1 29173.08 28152.43 308.23 o 4 -3 1 5987.79 5945.65 108.46 o 5 -3 1 7090.92 7314.74 141.74 o 6 -3 1 18847.19 18939.23 249.52 o 7 -3 1 3689.78 3647.15 149.16 o 8 -3 1 1317.43 1216.48 99.38 o 9 -3 1 4399.38 4200.69 214.39 o -9 -2 1 603.62 436.77 98.08 o -8 -2 1 103.54 29.84 60.42 o -7 -2 1 14940.83 15595.67 292.44 o -6 -2 1 87.35 -4.28 38.35 o -5 -2 1 951.42 791.54 67.07 o -4 -2 1 24462.68 24917.72 311.62 o -3 -2 1 48.55 56.85 24.48 o -2 -2 1 4355.82 4432.38 86.38 o -1 -2 1 48502.94 48248.83 353.22 o 0 -2 1 3653.11 3802.49 41.99 o 1 -2 1 384.85 476.32 23.55 o 2 -2 1 36009.60 35746.24 347.48 o 3 -2 1 329.13 447.57 33.64 o 4 -2 1 16731.46 16927.81 230.25 o 5 -2 1 5728.12 5694.42 131.22 o 6 -2 1 4374.45 4349.85 217.99 o 7 -2 1 2464.93 2670.40 134.05 o 8 -2 1 4077.06 4086.62 167.50 o 9 -2 1 205.05 235.42 87.40 o 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